zschai/qm9

Dataset Card for "QM9" QM9 dataset from Ruddigkeit et al., 2012; Ramakrishnan et al., 2014. Original data downloaded from: http://quantum-machine.org/datasets. Additional annotations (QED, logP, SA score, NP score, bond and ring counts) added using rdkit library. Quick start usage: from datasets import load_dataset ds = load_dataset("yairschiff/qm9") # Random train/test splits as recommended by: # https://moleculenet.org/datasets-1 test_size = 0.1 seed = 1… See the full description on the dataset page: https://huggingface.co/datasets/zschai/qm9.